1-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid

C13H18N4O5 — CID 120689992

IUPAC1-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)c1nn(C)cc1[N+](=O)[O-])C1(C(=O)O)CCCCC1
InChIInChI=1S/C13H18N4O5/c1-15-8-9(17(21)22)10(14-15)11(18)16(2)13(12(19)20)6-4-3-5-7-13/h8H,3-7H2,1-2H3,(H,19,20)
InChIKeyJCWZHDAKQYZQMU-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.19
Rot. Bonds4

About 1-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid

1-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 120689992) has the molecular formula C13H18N4O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is 1-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID120689992
Molecular FormulaC13H18N4O5
Molecular Weight310.31 g/mol
Exact Mass310.13
IUPAC Name1-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)c1nn(C)cc1[N+](=O)[O-])C1(C(=O)O)CCCCC1
InChIInChI=1S/C13H18N4O5/c1-15-8-9(17(21)22)10(14-15)11(18)16(2)13(12(19)20)6-4-3-5-7-13/h8H,3-7H2,1-2H3,(H,19,20)
InChIKeyJCWZHDAKQYZQMU-UHFFFAOYSA-N
XLogP1.19
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120666256
1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 120688462
1-[(1,5-dimethylpyrazole-3-carbonyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120539320
1-[methyl-[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120539960
1-[(1-methyl-4-nitropyrazol-3-yl)amino]cyclohexane-1-carboxylic acid
CID 103079277
4-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid
CID 120684493
N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrazole-3-carboxamide;1-methyl-4-nitropyrazole-3-carboxylic acid
CID 160736234
1-[methyl-(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 120539896
1-methyl-4-nitropyrazole-3-carbonyl chloride
CID 19619555
2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]acetic acid
CID 1204533
1-[methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120977124
ethane;1-methyl-4-nitropyrazole-3-carboxamide
CID 145224461

Frequently Asked Questions

What is the IUPAC name of 1-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 120689992) is 1-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid is CN(C(=O)c1nn(C)cc1[N+](=O)[O-])C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is JCWZHDAKQYZQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O5/c1-15-8-9(17(21)22)10(14-15)11(18)16(2)13(12(19)20)6-4-3-5-7-13/h8H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 1-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
1-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 310.31 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120689992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).